Information card for entry 1520362

Structure parameters

• Formula: C10 H7 N3 O
• Calculated formula: C10 H7 N3 O
• SMILES: c1(ccccc1)c1nc(c(N)o1)C#N
• Title of publication: C10H7N3O
• Authors of publication: Spencer, John; Patel, Hiren; Callear, Samantha K.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2009
• Pages of publication: 710
• a: 6.1704 ± 0.0004 Å
• b: 7.1051 ± 0.0005 Å
• c: 10.8713 ± 0.0006 Å
• α: 79.486 ± 0.004°
• β: 76.174 ± 0.004°
• γ: 67.853 ± 0.003°
• Cell volume: 426.39 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No